scholarly journals CALCULATION OF THE ELECTRONIC STRUCTURE OF SOME ORGANIC OXIDES BY THE DFT METHOD

2020 ◽  
pp. 32-34
Author(s):  
V. A. Babkin ◽  
D. S. Andreev ◽  
A. V. Ignatov ◽  
R. O. Boldyrev ◽  
D. A. Borisov ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Density Functional ◽  
Dft Method ◽  
Chemical Calculation ◽  
Ch Acids ◽  
Method Of Density Functional

In this work, we performed a quantum chemical calculation of cyclohexeneoxide and cyclopentenoxide using the method of density functional DFT. An optimized geometric and electronic structure of these compounds is obtained. It was established that the studied oxides belong to the class of very weak CH-acids (pKa = 28-30).

scholarly journals CALCULATION OF THE ELECTRONIC STRUCTURE OF CATIONIC POLYMERIZATION MONOMERS BRANCHED IN THE β-POSITION TO THE DOUBLE BOND BY THE DFT METHOD

2020 ◽  
pp. 35-38
Author(s):  
V. A. Babkin ◽  
D. S. Andreev ◽  
A. V. Ignatov ◽  
D. A. Borisov ◽  
R. O. Boldyrev ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Double Bond ◽  
Quantum Chemical Calculation ◽  
Cationic Polymerization ◽  
Quantum Chemical ◽  
Density Functional ◽  
Dft Method ◽  
Chemical Calculation ◽  
Ch Acids

In this paper, a quantum chemical calculation of some monomers: 4-methylpentene-1, 4-methylhexene-1, 4,4-dimethylpentene-1 by the density functional DFT method is performed. The optimized geometric and electronic structure of these compounds is obtained. It was found that the studied monomers belong to the class of very weak CH acids (pKa = 28).

scholarly journals CALCULATION OF THE ELECTRONIC STRUCTURE OF SOME EPOXY MOLECULES BY THE DFT METHOD

2021 ◽  
pp. 32-34
Author(s):  
V. A. Babkin ◽  
D. S. Andreev ◽  
E. S. Titova ◽  
A. V. Ignatov ◽  
R. O. Boldyrev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Density Functional ◽  
Dft Method ◽  
Chemical Calculation ◽  
Functional Theory ◽  
The Density Functional Theory

In this work, we performed a quantum-chemical calculation of some epoxy molecules: 1,2-epoxy-butene, 1,2-epoxy-2-methylpropane, 1,2 epoxyethane by the density functional theory DFT. An optimized geometric and electronic structure of these compounds is obtained. It was found that the studied epoxides belong to the class of very weak СH-acids (pKa = 28-30).

scholarly journals THE ORETICAL ESTIMATION OF THE ENERGY OF THE FORBIDDEN ZONE OF GRAPHENE ISOMERS FROM 7 HEXAGONS

2021 ◽  
pp. 15-21
Author(s):  
V. A. Babkin ◽  
D. S. Andreev ◽  
A. V. Ignatov ◽  
D. A. Klinov ◽  
E. S. Titova ◽  
...  
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Dft Method ◽  
Chemical Calculation

The DFT method was used to perform a quantum-chemical calculation of graphene isomers from 7 hexagons. The energy of the forbidden zone of these models is estimated theoretically. It is shown that the energy of the forbidden band depends very significantly on the structure of the configuration of the isomers of the studied graphene.

scholarly journals Quantum Chemical Calculation of the Monoaminocarbonic Acids

2010 ◽  
Vol 4 (2) ◽  
pp. 107-114
Author(s):  
Vladimir Babkin ◽  
◽  
Andrei Tsykanov ◽  
Olga Buzinova ◽  
Gennady Zaikov ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Mndo Method ◽  
Chemical Calculation ◽  
Time Quantum ◽  
First Time

For the first time quantum chemical MNDO method has been used for the calculation of a classical row of monoaminocarbonic acids of glycines, α-alanines, β-alanines, valines, isoleucines, norvalines and γ–aminobutyric acids, leucines and phenylalanines. The optimized geometrical and electronic structure of these compounds has been received.

scholarly journals Quantum-Chemical Calculation of Modified Silicon-Contained Zeolite Clusters Electronic Structure by Zinc and Calcium Ions

2014 ◽  
Vol 8 (1) ◽  
pp. 1-6
Author(s):  
Vasyl Pokhmurskii ◽  
◽  
Sergiy Korniy ◽  
Volodymyr Kopylets ◽  
Bogdan Kosarevych ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Calcium Ions ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Calculation

(H,H)-Isomerism of cis- and trans-di[benzo]porphyrazines: Quantum chemical modeling within the framework of the DFT method

2021 ◽  
pp. A-H
Author(s):  
Oleg V. Mikhailov ◽  
Denis V. Chachkov
Keyword(s):  
Quantum Chemical ◽  
Density Functional ◽  
Dft Method ◽  
Relative Energy ◽  
Molecular Structures ◽  
Mutual Orientation ◽  
Chemical Calculation ◽  
Hydrogen Atoms ◽  
Trans Orientation ◽  
Cis And Trans

Quantum-chemical calculation of the molecular structures of potential isomeric (NNNN)- donoratomic macrocyclic tetradentate ligands, cis- and trans-di[benzo]porphyrazines, was carried out using the density functional theory (DFT) B3PW91/TZVP. It is noted that the first of these compounds can exist in four forms [so-called ([Formula: see text]-isomers], differing from each other by the mutual orientation of hydrogen atoms bonded to the nitrogen atoms, while the second compounds take the form of two similar isomers. The values of the most important bond lengths, bond and non-bond angles in each of these ([Formula: see text] -isomeric compounds, as well as the values of their relative energy, standard enthalpy, entropy, and Gibbs energy of formation are presented. It was found that the most stable among both cis- and trans-di[benzo]porphyrazines is the ([Formula: see text]-isomer with the trans-orientation of hydrogen atoms bonded to nitrogen atoms, while the ([Formula: see text] -isomers with cis-oriented hydrogen atoms for both of these compounds had significantly higher relative energies.

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